3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C17H11NO4S2 — CID 2408325

IUPAC3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)/C(=C\c3ccccc3O)SC2=S)c1
InChIInChI=1S/C17H11NO4S2/c19-13-7-2-1-4-10(13)9-14-15(20)18(17(23)24-14)12-6-3-5-11(8-12)16(21)22/h1-9,19H,(H,21,22)/b14-9+
InChIKeyGRZLHGXVUKGZAV-NTEUORMPSA-N
MW357.41 g/mol
LogP3.50
Rot. Bonds3

About 3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 2408325) has the molecular formula C17H11NO4S2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID2408325
Molecular FormulaC17H11NO4S2
Molecular Weight357.41 g/mol
Exact Mass357.01
IUPAC Name3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)/C(=C\c3ccccc3O)SC2=S)c1
InChIInChI=1S/C17H11NO4S2/c19-13-7-2-1-4-10(13)9-14-15(20)18(17(23)24-14)12-6-3-5-11(8-12)16(21)22/h1-9,19H,(H,21,22)/b14-9+
InChIKeyGRZLHGXVUKGZAV-NTEUORMPSA-N
XLogP3.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761979
3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2892255
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17384678
(5E)-5-[(2-hydroxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 28922645
2-hydroxy-4-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27431792
3-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 50873206
3-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1201364
3-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206498
3-[(5Z)-5-[[2-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 43861385
3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 54685520
3-[5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 3337634
3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 24582719

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 2408325) is 3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)/C(=C\c3ccccc3O)SC2=S)c1.
What is the InChIKey of 3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is GRZLHGXVUKGZAV-NTEUORMPSA-N. The full InChI is InChI=1S/C17H11NO4S2/c19-13-7-2-1-4-10(13)9-14-15(20)18(17(23)24-14)12-6-3-5-11(8-12)16(21)22/h1-9,19H,(H,21,22)/b14-9+.
What are the key properties of 3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 357.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 2408325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).